GENERAL INFO

Title: 000033281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21956
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 25 N 2 O 2 S 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1357.31787761 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.3372 0.7140 4.3084 15.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8047 -125.6517 -124.8318 -9.5303 5.5014 -8.0798

JOB |

Energies

Energy Value Units
SCF Done: -1357.31791624 Eh
Zero-point correction 0.399090 Eh
Thermal correction to Energy 0.423452 Eh
Thermal correction to Enthalpy 0.424396 Eh
Thermal correction to Gibbs Free Energy 0.344437 Eh
Sum of electronic and zero-point Energies -1356.918826 Eh
Sum of electronic and thermal Energies -1356.894464 Eh
Sum of electronic and thermal Enthalpies -1356.893520 Eh
Sum of electronic and thermal Free Energies -1356.973480 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-14.7127 -0.0528 -4.4154 15.3610

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2318 -121.5746 -127.2955 11.3389 2.3862 6.8944

Report data Creative Commons License
This HTML file Creative Commons License